2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid

C14H18N2O4 — CID 79608394

IUPAC2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
SMILESCc1c(N2CCC(CC(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)15-7-5-11(6-8-15)9-14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)
InChIKeyWUHYPBAOUPZIOH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds4

About 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid

2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid (PubChem CID 79608394) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
PubChem CID79608394
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
SMILESCc1c(N2CCC(CC(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)15-7-5-11(6-8-15)9-14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)
InChIKeyWUHYPBAOUPZIOH-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55218228
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
CID 115538665
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
2-[1-(2-carbamoylphenyl)piperidin-4-yl]acetic acid
CID 79608319
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid (CID 79608394) is 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid is Cc1c(N2CCC(CC(=O)O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid?
The InChIKey is WUHYPBAOUPZIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-12(3-2-4-13(10)16(19)20)15-7-5-11(6-8-15)9-14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid?
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).